Theoretical investigation of conversion between different C2Hx species over Pd–Ag/Pd(100) surface alloys: influence on the selectivity and transformation of carbonaceous species

2018 ◽  
Vol 42 (24) ◽  
pp. 19827-19836 ◽  
Author(s):  
Qiang Li ◽  
Yucai Qin ◽  
Duping Tan ◽  
Yuan Xie ◽  
Manli Lv ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Model Catalysts ◽  
Reaction Pathways ◽  
Surface Alloys ◽  
Acetylene Hydrogenation ◽  
Carbonaceous Species ◽  
Ethylene Selectivity

Full reaction pathways for acetylene hydrogenation on model catalysts are important for understanding the influence of ethylene selectivity and the formation of carbonaceous species.

Theoretical study on the reaction mechanism and selectivity of acetylene semi-hydrogenation on Ni–Sn intermetallic catalysts

2019 ◽  
Vol 21 (3) ◽  
pp. 1384-1392 ◽  
Author(s):  
De-Ming Rao ◽  
Tao Sun ◽  
Yu-Sen Yang ◽  
Pan Yin ◽  
Min Pu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrogenation ◽  
Ethylene Selectivity ◽  
Geometric Effects

A density functional theory study has been carried out to investigate the mechanism of acetylene hydrogenation on six surfaces of Ni–Sn IMCs, and the geometric effects towards ethylene selectivity was revealed.

Nickel deposition on γ-Al2O3 model catalysts: An experimental and theoretical investigation

2009 ◽  
Vol 603 (14) ◽  
pp. 2210-2217 ◽  
Author(s):  
Francois Loviat ◽  
Izabela Czekaj ◽  
Jörg Wambach ◽  
Alexander Wokaun
Keyword(s):  
Theoretical Investigation ◽  
Model Catalysts ◽  
Nickel Deposition
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